3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile

C74H60N4 — CID 90429430

IUPAC3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile
SMILESCc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C#N)c3)c3ccc(-c4ccc(C)cc4C)cc3-c3ccc(C)cc3C)C=C5)c3cccc(C#N)c3)c(-c3ccc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C74H60N4/c1-45-15-25-61(49(5)35-45)57-23-33-71(67(41-57)63-27-17-47(3)37-51(63)7)77(59-13-9-11-53(39-59)43-75)69-31-21-55-20-30-66-70(32-22-56-19-29-65(69)73(55)74(56)66)78(60-14-10-12-54(40-60)44-76)72-34-24-58(62-26-16-46(2)36-50(62)6)42-68(72)64-28-18-48(4)38-52(64)8/h9-42,69,74H,1-8H3
InChIKeyNNMFAPHEVJSXLM-UHFFFAOYSA-N
MW1005.32 g/mol
LogP18.65
Rot. Bonds10

About 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile

3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile (PubChem CID 90429430) has the molecular formula C74H60N4 and a molecular weight of 1005.32 g/mol. Its IUPAC name is 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile
PubChem CID90429430
Molecular FormulaC74H60N4
Molecular Weight1005.32 g/mol
Exact Mass1004.48
IUPAC Name3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile
SMILESCc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C#N)c3)c3ccc(-c4ccc(C)cc4C)cc3-c3ccc(C)cc3C)C=C5)c3cccc(C#N)c3)c(-c3ccc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C74H60N4/c1-45-15-25-61(49(5)35-45)57-23-33-71(67(41-57)63-27-17-47(3)37-51(63)7)77(59-13-9-11-53(39-59)43-75)69-31-21-55-20-30-66-70(32-22-56-19-29-65(69)73(55)74(56)66)78(60-14-10-12-54(40-60)44-76)72-34-24-58(62-26-16-46(2)36-50(62)6)42-68(72)64-28-18-48(4)38-52(64)8/h9-42,69,74H,1-8H3
InChIKeyNNMFAPHEVJSXLM-UHFFFAOYSA-N
XLogP18.65
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.32
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
CID 89056864
4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile
CID 89056823
6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(2,4-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-4-(2,4-dimethylphenyl)-2-(2-methylphenyl)anilino]benzonitrile
CID 158413014
3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile
CID 59357713
1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358029
1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358050
1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358117
1-N,6-N-bis[2,4-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(4-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(4-trimethylsilylphenyl)anilino]benzonitrile
CID 158341766
1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358105
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile
CID 161448928
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile
CID 145347983

Frequently Asked Questions

What is the IUPAC name of 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile?
The IUPAC name of 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile (CID 90429430) is 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile.
What is the SMILES notation for 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile?
The canonical SMILES for 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile is Cc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C#N)c3)c3ccc(-c4ccc(C)cc4C)cc3-c3ccc(C)cc3C)C=C5)c3cccc(C#N)c3)c(-c3ccc(C)cc3C)c2)c(C)c1.
What is the InChIKey of 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile?
The InChIKey is NNMFAPHEVJSXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H60N4/c1-45-15-25-61(49(5)35-45)57-23-33-71(67(41-57)63-27-17-47(3)37-51(63)7)77(59-13-9-11-53(39-59)43-75)69-31-21-55-20-30-66-70(32-22-56-19-29-65(69)73(55)74(56)66)78(60-14-10-12-54(40-60)44-76)72-34-24-58(62-26-16-46(2)36-50(62)6)42-68(72)64-28-18-48(4)38-52(64)8/h9-42,69,74H,1-8H3.
What are the key properties of 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile?
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile has a molecular weight of 1005.32 g/mol, XLogP of 18.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile is sourced from PubChem (CID 90429430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).